[
  {
    "molid": "mol7095",
    "smiles": "CNc1nc(C)nc(NC)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc(NC)c1N",
        "std_free_energy": -5.185952186584473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c(NC)c1N",
        "std_free_energy": -4.415150165557861,
        "relative_population": 0.4682177806967588
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)nc([NH2+]C)c1N",
        "std_free_energy": -3.874669313430786,
        "relative_population": 0.2727219229804312
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C)nc(NC)c1[NH3+]",
        "std_free_energy": -3.823277473449707,
        "relative_population": 0.2590602963228099
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]